2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C22H30O9S2 — CID 3706987

IUPAC2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30O9S2/c1-19-3-7-21(8-4-19)32(23,24)30-17-15-28-13-11-27-12-14-29-16-18-31-33(25,26)22-9-5-20(2)6-10-22/h3-10H,11-18H2,1-2H3
InChIKeySLAONPBUWDUSSO-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.46
Rot. Bonds16

About 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 3706987) has the molecular formula C22H30O9S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID3706987
Molecular FormulaC22H30O9S2
Molecular Weight502.61 g/mol
Exact Mass502.13
IUPAC Name2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30O9S2/c1-19-3-7-21(8-4-19)32(23,24)30-17-15-28-13-11-27-12-14-29-16-18-31-33(25,26)22-9-5-20(2)6-10-22/h3-10H,11-18H2,1-2H3
InChIKeySLAONPBUWDUSSO-UHFFFAOYSA-N
XLogP2.46
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 3706987) is 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is SLAONPBUWDUSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O9S2/c1-19-3-7-21(8-4-19)32(23,24)30-17-15-28-13-11-27-12-14-29-16-18-31-33(25,26)22-9-5-20(2)6-10-22/h3-10H,11-18H2,1-2H3.
What are the key properties of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 502.61 g/mol, XLogP of 2.46, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3706987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).